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CAS Number: 126381-91-7
SMILES : CC#CC#CC#CC=CC=CC=C
CHEM :
MOL FOR: C13 H10
MOL WT : 166.22
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00335 (Modified Grain method)
VP (Pa, 25 deg C) : 0.447 (Modified Grain method)
Subcooled liquid VP: 0.0143 mm Hg (25 deg C, Mod-Grain method)
: 1.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8545
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.3433 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-002 atm-m3/mole (1.32E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.574E-004 atm-m3/mole (8.688E+001 Pa-m3/mole)
VP: 0.00335 mm Hg (source: MPBPVP)
WS: 0.855 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -0.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.355
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6684
Biowin2 (Non-Linear Model) : 0.6566
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8318 (weeks )
Biowin4 (Primary Survey Model) : 3.6079 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2614
Biowin6 (MITI Non-Linear Model): 0.1136
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2418
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3464
BioHC Half-Life (days) : 2.2203
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.91 Pa (0.0143 mm Hg)
Log Koa (Koawin est ): 5.355
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-006
Octanol/air (Koa) model: 5.56E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.68E-005
Mackay model : 0.000126
Octanol/air (Koa) model: 4.45E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 289.9660 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.559 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.994000 E-17 cm3/molecule-sec
Half-Life = 1.153 Days (at 7E11 mol/cm3)
Half-Life = 27.670 Hrs
Fraction sorbed to airborne particulates (phi):
9.13E-005 (Junge-Pankow, Mackay avg)
4.45E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8781 L/kg (MCI method)
Log Koc: 3.944 (MCI method)
Koc : 2.562E+004 L/kg (Kow method)
Log Koc: 4.409 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.018 (BCF = 1043 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5349 days (HL = 3.427 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.091 (BCF = 1233)
Log BAF Arnot-Gobas method (upper trophic) = 3.120 (BAF = 1318)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 0.013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.374 hours
Half-Life from Model Lake : 123.1 hours (5.129 days)
Removal In Wastewater Treatment:
Total removal: 91.80 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 61.77 percent
Total to Air: 29.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.191 0.858 1000
Water 17.5 360 1000
Soil 77.7 720 1000
Sediment 4.59 3.24e+003 0
Persistence Time: 353 hr